74763469
  -OEChem-12191817483D

 48 50  0     0  0  0  0  0  0999 V2000
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    1.3504   -2.7414    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236    1.8328    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037   -0.5956   -0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.4036   -0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    2.1139   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.2539   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.9150    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.1473   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.5902    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -0.8147   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    0.6545   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    0.6354    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.7269    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.7356    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    0.6137    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.5452   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    1.9167    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.9034   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    2.5275   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -1.1470    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    1.1526   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -0.2093    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -3.2881   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -1.8688    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -2.9678   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7924   -2.7188    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.4625    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0473    0.0126   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0900   -0.5290   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188   -0.2234    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.5159    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    2.0542   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    2.7877    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    3.4083    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7885    2.5636   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.2032    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -2.2032    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0214    2.6616    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    3.0943   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496    1.8180   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
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  6  8  1  0  0  0  0
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 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WGPKFPITTNLUMI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=C2CCOC2=C(C=C1Cl)C(=O)NC1CCN(CCCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24ClN3O3/c18-14-10-13(16-12(15(14)19)4-9-24-16)17(23)20-11-2-6-21(7-3-11)5-1-8-22/h10-11,22H,1-9,19H2,(H,20,23)

> <INCHI_KEY>
WGPKFPITTNLUMI-UHFFFAOYSA-N

> <FORMULA>
C17H24ClN3O3

> <MOLECULAR_WEIGHT>
353.85

> <EXACT_MASS>
353.1506193

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.481656417884615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[1-(3-hydroxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.10156199300000028

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.955149835243091

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62273246966263

> <JCHEM_PKA_STRONGEST_BASIC>
8.675992108326199

> <JCHEM_POLAR_SURFACE_AREA>
87.82

> <JCHEM_REFRACTIVITY>
95.91989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-N-[1-(3-hydroxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$